GENERAL INFO
| Title: | /Ethyl_B3LYP 11_V_IV_6_OCH3_12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330330 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C24H60O18V6 |
| Calculation type: | Single point |
| Method(s): | U-DFT (b3-lyp, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 0 |
| Multiplicity | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O16 | 1.991209 |
| V1 | O14 | 1.966932 |
| V1 | O12 | 1.994999 |
| V1 | O7 | 1.567481 |
| V1 | O23 | 1.966118 |
| V2 | O22 | 1.969609 |
| V2 | O17 | 1.999422 |
| V2 | O56 | 1.566058 |
| V2 | O15 | 1.969056 |
| V2 | O13 | 1.992467 |
| V3 | O16 | 1.994653 |
| V3 | O8 | 1.567251 |
| V3 | O20 | 1.961717 |
| V3 | O18 | 1.998838 |
| V3 | O14 | 1.967143 |
| V4 | O9 | 1.567236 |
| V4 | O21 | 1.967183 |
| V4 | O19 | 1.994708 |
| V4 | O15 | 1.961666 |
| V4 | O17 | 1.998912 |
| V5 | O18 | 1.999578 |
| V5 | O10 | 1.565816 |
| V5 | O20 | 1.968439 |
| V5 | O13 | 1.992310 |
| V5 | O22 | 1.969828 |
| V6 | O11 | 1.567560 |
| V6 | O19 | 1.991620 |
| V6 | O21 | 1.966613 |
| V6 | O12 | 1.995042 |
| V6 | O23 | 1.966176 |
| O12 | C24 | 1.422614 |
| O13 | C57 | 1.422980 |
| O14 | C27 | 1.413582 |
| O15 | C28 | 1.414773 |
| O16 | C32 | 1.422096 |
| O17 | C33 | 1.421479 |
| O18 | C38 | 1.421416 |
| O19 | C39 | 1.422006 |
| O20 | C44 | 1.414719 |
| O21 | C45 | 1.413574 |
| O22 | C50 | 1.415620 |
| O23 | C51 | 1.414791 |
| C24 | H26 | 1.095881 |
| C24 | C81 | 1.510572 |
| C24 | H25 | 1.095854 |
| C27 | H29 | 1.093236 |
| C27 | C61 | 1.509907 |
| C27 | H30 | 1.090818 |
| C28 | H60 | 1.091692 |
| C28 | C105 | 1.509636 |
| C28 | H31 | 1.091674 |
| C32 | C93 | 1.510476 |
| C32 | H36 | 1.096534 |
| C32 | H34 | 1.096281 |
| C33 | H37 | 1.095808 |
| C33 | C73 | 1.510636 |
| C33 | H35 | 1.096206 |
| C38 | H40 | 1.095842 |
| C38 | C65 | 1.510695 |
| C38 | H42 | 1.096236 |
| C39 | H41 | 1.096463 |
| C39 | H43 | 1.096340 |
| C39 | C85 | 1.510461 |
| C44 | H48 | 1.091712 |
| C44 | H46 | 1.091737 |
| C44 | C97 | 1.509707 |
| C45 | H47 | 1.090828 |
| C45 | H49 | 1.093100 |
| C45 | C77 | 1.509879 |
| C50 | C69 | 1.507535 |
| C50 | H52 | 1.095383 |
| C50 | H54 | 1.095374 |
| C51 | H55 | 1.092013 |
| C51 | C89 | 1.509511 |
| C51 | H53 | 1.091999 |
| C57 | C101 | 1.510415 |
| C57 | H59 | 1.096239 |
| C57 | H58 | 1.096227 |
| C61 | H64 | 1.092450 |
| C61 | H63 | 1.092627 |
| C61 | H62 | 1.092840 |
| C65 | H67 | 1.093133 |
| C65 | H68 | 1.090196 |
| C65 | H66 | 1.090602 |
| C69 | H72 | 1.088270 |
| C69 | H70 | 1.092731 |
| C69 | H71 | 1.088334 |
| C73 | H74 | 1.093142 |
| C73 | H76 | 1.090149 |
| C73 | H75 | 1.090564 |
| C77 | H79 | 1.092853 |
| C77 | H80 | 1.092446 |
| C77 | H78 | 1.092621 |
| C81 | H84 | 1.093146 |
| C81 | H82 | 1.090363 |
| C81 | H83 | 1.090356 |
| C85 | H87 | 1.090418 |
| C85 | H88 | 1.090430 |
| C85 | H86 | 1.093102 |
| C89 | H92 | 1.092623 |
| C89 | H90 | 1.092668 |
| C89 | H91 | 1.092699 |
| C93 | H96 | 1.090415 |
| C93 | H94 | 1.093114 |
| C93 | H95 | 1.090403 |
| C97 | H98 | 1.092642 |
| C97 | H99 | 1.092799 |
| C97 | H100 | 1.092718 |
| C101 | H102 | 1.090426 |
| C101 | H103 | 1.093110 |
| C101 | H104 | 1.090419 |
| C105 | H106 | 1.092765 |
| C105 | H108 | 1.092639 |
| C105 | H107 | 1.092760 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1932.34 |
| volume | 6119.61 |
| SCREENING CHARGE: | |
| cosmo | -0.057062 |
| correction | 0.055677 |
| total | -0.001386 |
| ENERGIES [a.u.]: | |
| Total energy | -7969.3033337838206 |
| Total energy + OC corr. | -7969.3032094369 |
| Dielectric energy | -0.0255663754 |
| Diel. energy + OC corr. | -0.0254420285 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.730584 | 3.727828 | -0.002756 |
| y | -47.256993 | 47.248714 | -0.008278 |
| z | -37.034858 | 37.179367 | 0.144509 |
| μ [Debye] | 0.3680 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11826.185756 | -12120.937828 | -294.752073 |
| yy | 11883.395135 | -12176.810927 | -293.415792 |
| zz | 5459.176071 | -5682.646641 | -223.470571 |
| xy | 3.761202 | -3.703856 | 0.057346 |
| xz | 18.311248 | -18.629945 | -0.318697 |
| yz | 253.704406 | -258.371575 | -4.667169 |
| 1/3 trace | -270.546145 |
| Anisotropy | 71.086202 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 246 |
| Occupied orbitals beta | 240 |
| Secondary orbitals alpha | 1686 |
| Secondary orbitals beta | 1692 |
| Number of basis functions | 1932 |
Final results
| Total energy b3-lyp | -7969.303333784 | Eh |
| D3 Dispersion correction | -0.229251460 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.056 | (expected value: 12.000) |
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